Geometry & MOs

Info

ID:	376876
PubChem CID:	134222906
Reduced:	O4F5N6H21C27 (1)
Stoich.:	A4B5C6D21E27 (1)
Weight, g/mol:	514.225243
ΔH_f, kcal/mol:	-310.71
Dipole, Da:	8.9
IP(EA), eV:	-9.02(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-fluoro-2-[[(4-fluoropiperidin-3-yl)amino]-hydroxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1[C@H](CN([C@@H]1C(=O)NC2=C(C(=CC=C2)OC(F)(F)F)F)C(=O)CN3C=C(C4=C3C=CC(=C4)C5=CN=CN=C5)C(=O)N)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1[C@H](CN([C@@H]1C(=O)NC2=C(C(=CC=C2)OC(F)(F)F)F)C(=O)CN3C=C(C4=C3C=CC(=C4)C5=CN=CN=C5)C(=O)N)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):